Tetrabromoterephthalic Acid

HCID 224162CAS 5411-70-1

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Grundinformationen

Standard-SMILES: O=C(O)c1c(Br)c(Br)c(C(=O)O)c(Br)c1Br
InChIKey: PNXPXUDJXYVOFM-UHFFFAOYSA-N
Summenformel: C8H2Br4O4
Durchschnittliche Molmasse: 481,71 g/mol
Monoisotopische Masse: 477,66866

Namen und Bezeichner

Bevorzugter Name: Tetrabromoterephthalic Acid
IUPAC: 2,3,5,6-tetrabromoterephthalic acid
Englischer Name: TETRABROMOTEREPHTHALIC ACID
Summenformel: C8H2Br4O4
Molmasse: 481.72

Namen und Synonyme

Tetrabromoterephthalic acidDTXSID20279357RefChem:896726DTXCID30208890627-374-35411-70-12,3,5,6-tetrabromoterephthalic acidMFCD000596372,3,5,6-tetrabromobenzene-1,4-dicarboxylic acidNSC12442SCHEMBL10359332,3,5,6-tetrabromoterephthalicacid

Weitere Namen anzeigen

2-[(E)-2-nitro-2-phenylethenyl]thiophene1,4-Benzenedicarboxylic acid, 2,3,5,6-tetrabromo-

NSC-12442AKOS015893962DB-052486CS-0435036F87497F763486WE4

Datenbank-Bezeichner

CAS: 5411-70-1
PubChem CID: 224162
DTXSID: DTXSID20279357
EC Number: 627-374-3
Nikkaji: J153.100J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 264

Physikochemische Eigenschaften

Schmelzpunkt: 350 °C · ~350 °C (dec.) (lit.)
Siedepunkt: 491.8 · 491.8±45.0 °C(Predicted)
Dichte: 2.687 · 2.687±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: DMSO (Heated), Methanol (Slightly)
Aggregatzustand: Solid
pka: 0.01 · 0.01±0.10(Predicted)
Farbe: White
InChI: 1S/C8H2Br4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)
InChIKey: PNXPXUDJXYVOFM-UHFFFAOYSA-N
SMILES: OC(=O)c1c(Br)c(Br)c(C(O)=O)c(Br)c1Br
CAS Datenbank: 5411 · 5411-70-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.